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COMGENEX-ZINC06712282

 MMsINC code: MMs01191783
Type: Neutral
Formula: C24H27F3N2O
SMILES:   FC(F)(F)c1cc(ccc1)C(CC(=O)NC(C(C)C)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C24H27F3N2O/c1-15(2)16(3)28-23(30)13-20(17-8-7-9-18(12-17)24(25,26)27)21-14-29(4)22-11-6-5-10-19(21)22/h5-12,14-16,20H,13H2,1-4H3,(H,28,30)/t16-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.487 g/mol  logS: -5.41528  SlogP: 6.5505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200381  Sterimol/B1: 3.07912  Sterimol/B2: 3.57122  Sterimol/B3: 6.95876
  Sterimol/B4: 8.14366  Sterimol/L: 16.8801 
 
 Surface and Volume Properties
  Accessible surface: 700.982  Positive charged surface: 402.2  Negative charged surface: 294.049  Volume: 398.125
  Hydrophobic surface: 513.236  Hydrophilic surface: 187.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.